Recent Progress in Computational Sciences and Engineering

0310190 - ÚFCH JH 2007 RIV NL eng M - Monography Chapter
Záliš, Stanislav - Šebera, Jakub - Kratochvílová, Irena - Samec, Zdeněk
The Modeling of the Interaction of Organic Molecules with Gold and Platinum Clusters.
[Modelování interakcí organických molekul se zlatými a platinovými klastry.]
Recent Progress in Computational Sciences and Engineering. Leiden: Brill Academic Publishers, 2006 - (Simos, T.; Maroulis, G.), s. 1544-1546. Lecture Series on Computer and Computational Sciences, Vol. 7B. ISBN 90-04-15542-2
R&D Projects: GA AV ČR 1ET400400413
Grant - others:European Union(XE) NMP3-CT-2004-505906
Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z10100520
Keywords : interaction * organic molecules * clusters
Subject RIV: CG - Electrochemistry

DFT method was used for the modeling of gold and platinum clusters up to size Au25 and Pt25 and their interaction with organic molecules. Gold tips in the study of the interactions of molecules exhibiting the negative differential resistance behavior were modeled by gold clusters of the size yp ro Au7. The intermediates and transition states were found for the ethylene oxide formation at larger Au and Pt clusters. The influence of the static electric field was modeled for both systems.

DFT metoda byla použita k modelování klastrů zlata a platiny do velikosti Au25 and Pt25 a jejich interakcí s organickými molekulami. Byly nalezeny meziprodukty a přechodové stavy tvorby ethylen oxidu na klastrech zlata a platiny různé velikosti. Pro oba systémy byl modelován vliv elektrického pole.
Permanent Link: http://hdl.handle.net/11104/0162130